2-(1H-indol-3-yl)-2-(pyrrolidin-1-yl)acetic acid

• ChemBase编号: 124362
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(c[nH]c2c1cccc2)C(N1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1cccc2)N1CCCC1
• InChI: InChI=1S/C14H16N2O2/c17-14(18)13(16-7-3-4-8-16)11-9-15-12-6-2-1-5-10(11)12/h1-2,5-6,9,13,15H,3-4,7-8H2,(H,17,18)
• InChIKey: ONDDKCJABRYASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-2-(pyrrolidin-1-yl)acetic acid
• IUPAC传统名: 1H-indol-3-yl(pyrrolidin-1-yl)acetic acid
• 别名: 2-(1H-indol-3-yl)-2-(pyrrolidin-1-yl)acetic acid

登记号

• PubChem SID: 162218715
• PubChem CID: 42649677

理论计算性质

• Acid pKa: 1.75656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62150323
• LogD (pH = 7.4): -0.6218647
• Log P: -0.62147045
• 摩尔折射率: 69.0581 cm^3
• 极化性: 27.888718 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true